HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 11.799 | 17.687 | 11.046 | 90.00 | 112.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.473 | 17.892 | 10.815 | 90.00 | 112.82 | 90.00 | -1367.023 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.445 | 17.365 | 10.446 | 90.00 | 112.77 | 90.00 | -133078.631 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 11.774 | 17.672 | 10.907 | 90.00 | 112.66 | 90.00 | -1359.689 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.874 | 17.970 | 10.341 | 90.00 | 113.18 | 90.00 | -1366.890 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.650 | 17.648 | 10.463 | 90.00 | 112.06 | 90.00 | -133078.318 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.793 | 17.689 | 10.824 | 90.00 | 112.44 | 90.00 | -1359.513 eV | 0.38% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.